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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 505 records · Page 28

Shape-Memory-Alloy-Based Deicing System Developed

Ice buildup on aircraft leading edge surfaces has historically been a problem. Most conventional deicing systems rely either on surface heating to melt the accreted ice or pneumatic surface inflation to mechanically debond the ice. Deicers that rely solely on surface heating require large amounts of power. Pneumatic deicers usually cannot remove thin layers of ice and lack durability. Thus, there is a need for an advanced, low-power ice protection system. As part of the NASA Small Business and Innovation Research (SBIR) program, Innovative Dynamics, Inc., developed an aircraft deicing system that utilizes the properties of Shape Memory Alloys (SMA). The SMA-based system has achieved promising improvements in energy efficiency and durability over more conventional deicers. When they are thermally activated, SMA materials change shape; this is analogous to a conventional thermal expansion. The thermal input is currently applied via conventional technology, but there are plans to implement a passive thermal input that is supplied from the energy transfer due to the formation of the ice itself. The actively powered deicer was tested in the NASA Lewis Icing Research Tunnel on a powered rotating rig in early 1995. The system showed promise, deicing both rime and glaze ice shapes as thin as 1/8 in. The first prototype SMA deicer reduced power usage by 45 percent over existing electrothermal systems. This prototype system was targeted for rotorcraft system development. However, there are current plans underway to develop a fixed-wing version of the deicer.

Source record↗

Giant energy-storage density with ultrahigh efficiency in lead-free relaxors via high-entropy design

Next-generation advanced high/pulsed power capacitors rely heavily on dielectric ceramics with high energy storage performance. However, thus far, the huge challenge of realizing ultrahigh recoverable energy storage density (W rec ) accompanied by ultrahigh efficiency (η) still existed and has become a key bottleneck restricting the development of dielectric materials in cutting-edge energy storage applications. Here, we propose a high-entropy strategy to design “local polymorphic distortion” including rhombohedral-orthorhombic-tetragonal-cubic multiphase nanoclusters and random oxygen octahedral tilt, resulting in ultrasmall polar nanoregions, an enhanced breakdown electric field, and delayed polarization saturation. A giant W rec ~10.06 Jcm –3 is realized in lead-free relaxor ferroelectrics, especially with an ultrahigh η ~90.8%, showing breakthrough progress in the comprehensive energy storage performance for lead-free bulk ceramics. This work opens up an effective avenue to design dielectric materials with ultrahigh comprehensive energy storage performance to meet the demanding requirements of advanced energy storage applications.

25 ENERGY STORAGE↗

Enhanced Thermal Conductivity in a Diamine-Appended Metal-Organic Framework as a Result of Cooperative CO 2 Adsorption

Using diamine-appended variants of the metal-organic framework M 2 (dobpdc) (M = Mg, Mn, Fe, Co, Zn; dobpdc 4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) exhibit exceptional CO 2 capture properties owing to a unique cooperative adsorption mechanism, and thus hold promise for use in the development of energy- and cost-efficient CO 2 separations. Understanding the nature of thermal transport in these materials is essential for such practical applications, however, as temperature rises resulting from exothermic CO 2 uptake could potentially offset the energy savings offered by such cooperative adsorbents. Here, molecular dynamics (MD) simulations are employed in investigating thermal transport in bare and e-2-appended Zn 2 (dobpdc) (e-2 = N -ethylethylenediamine), both with and without CO 2 as a guest. In the absence of CO 2 , the appended diamines function to enhance thermal conductivity in the ab -plane of e-2-Zn 2 (dobpdc) relative to the bare framework, as a result of noncovalent interactions between adjacent diamines that provide additional heat transfer pathways across the pore channel. Upon introduction of CO 2 , the thermal conductivity along the pore channel (the c -axis) increases due to the cooperative formation of metal-bound ammonium carbamates, which serve to create additional heat transfer pathways. In contrast, the thermal conductivity of the bare framework remains unchanged in the presence of zinc-bound CO 2 but decreases in the presence of additional adsorbed CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational Design of Alloys for Energy Technologies

Advanced materials that maintain their mechanical performance under elevated temperatures, corrosive environments, and a range of static and evolving stresses are needed to improve the efficiency and reduce the environmental impact of a wide spectrum of energy technologies. For instance, cost-efficient alloys that can withstand high temperatures (e.g., 700 °C) have a critical role in improving the efficiency and economics of power generation to support decarbonization of the energy sector; such is true of both the nuclear and fossil energy sectors. Considering both the threats of the energy crisis, namely soaring costs of greenhouse gas emission-producing energy and climate change, it is essential to increase the pace of material discovery and enable rapid paths for material qualification to advance clean energy technologies. Conventionally, alloy development has followed a slow Edisonian process that uses repeated cycles of making, characterizing, and modifying to arrive at optimum composition and processing conditions to achieve the desired component performance. This optimization is followed by the necessary stepwise materials qualification. Furthermore, the increasing adoption of sound data management and physics-informed machine learning represents the next step in the acceleration of materials design and development. In the integrated computational materials engineering (ICME) approach, computational modeling and simulation data from different length and time scales can be combined with complex microstructural details from multimodal experimental characterization and selective property testing to close the design loop for rapid alloy development.

Computational Design Of Materials↗

Absorber Materials for Transition-Edge Sensor X-ray Microcalorimeters

Arrays of superconducting transition-edge sensors (TES) can provide high spatial and energy resolution necessary for x-ray astronomy. High quantum efficiency and uniformity of response can be achieved with a suitable absorber material, in which absorber x-ray stopping power, heat capacity, and thermal conductivity are relevant parameters. Here we compare these parameters for bismuth and gold. We have fabricated electroplated gold, electroplated gold/electroplated bismuth, and evaporated gold/evaporated bismuth 8x8 absorber arrays and find that a correlation exists between the residual resistance ratio (RRR) and thin film microstructure. This finding indicates that we can tailor absorber material conductivity via microstructure alteration, so as to permit absorber thermalization on timescales suitable for high energy resolution x-ray microcalorimetry. We show that by incorporating absorbers possessing large grain size, including electroplated gold and electroplated gold/electroplated bismuth, into our current Mo/Au TES, devices with tunable heat capacity and energy resolution of 2.3 eV (gold) and 2.1 eV (gold/bismuth) FWHM at 6 keV have been fabricated.

Brown, Ari-David↗

Assessment of Technologies for Noncryogenic Hybrid Electric Propulsion

The Subsonic Fixed Wing Project of NASA's Fundamental Aeronautics Program is researching aircraft propulsion technologies that will lower noise, emissions, and fuel burn. One promising technology is noncryogenic electric propulsion, which could be either hybrid electric propulsion or turboelectric propulsion. Reducing dependence on the turbine engine would certainly reduce emissions. However, the weight of the electricmotor- related components that would have to be added would adversely impact the benefits of the smaller turbine engine. Therefore, research needs to be done to improve component efficiencies and reduce component weights. This study projects technology improvements expected in the next 15 and 30 years, including motor-related technologies, power electronics, and energy-storage-related technologies. Motor efficiency and power density could be increased through the use of better conductors, insulators, magnets, bearings, structural materials, and thermal management. Energy storage could be accomplished through batteries, flywheels, or supercapacitors, all of which expect significant energy density growth over the next few decades. A first-order approximation of the cumulative effect of each technology improvement shows that motor power density could be improved from 3 hp/lb, the state of the art, to 8 hp/lb in 15 years and 16 hp/lb in 30 years.

Electric Propulsion↗

Empirical thermophotovoltaic performance predictions and limits

Significant progress has been made in the field of thermophotovoltaics, with efficiency recently rising to over 40% due to improvements in cell design and material quality, higher emitter temperatures, and better spectral management. However, inconsistencies in trends for efficiency with semiconductor bandgap energy across various temperatures pose challenges in predicting optimal bandgaps or expected performance for different applications. To address these issues, here we present realistic performance predictions for various types of single-junction cells over a broad range of emitter temperatures using an empirical model based on past cell measurements. Our model is validated using data from different authors with various bandgaps and emitter temperatures, and an excellent agreement is seen between the model and the experimental data. Using our model, we show that in addition to spectral losses, it is important to consider practical electrical losses associated with series resistance and cell quality to avoid overestimation of system efficiency. Here, we also show the effect of modifying various system parameters such as bandgap, above and below-bandgap reflectance, saturation current, and series resistance on the efficiency and power density of thermophotovoltaics at different temperatures. Finally, we predict the bandgap energies for best performance over a range of emitter temperatures for different cell material qualities.

14 SOLAR ENERGY↗

Measurement of material parameters that limit the open-circuit voltage in P-N-junction silicon solar cells

The greatest gains in solar energy conversion efficiency of p-n-junction silicon solar cells come from increasing the open-circuit voltage V sub OC; it is important to understand and characterize the material parameters that limit the V sub OC. Strong experimental evidence exists to support the assertion that either an anomalously large minority carrier charge storage or an anomalously small minority carrier lifetime in the quasi-neutral emitter region limits the open circuit voltage. A method is presented for measuring charge storage and effective lifetime. Static and transient measurements are analyzed using physical models of the solar cell characteristics. This analysis yields the emitter charge storage and life-time, which then can be related to the various physical mechanisms, such as energy band gap shrinkage, that have been proposed earlier as responsible for limiting V sub OC.

Lindholm, F. A.↗

Fine-Tuning Microporosity of Crystalline Vanadomolybdate Frameworks for Selective Adsorptive Separation of Kr from Xe

Selective adsorptive capture and separation of chemically inert krypton (Kr) and xenon (Xe) noble gases with very low ppmv concentrations in air and industrial off-gases constitute an important technological challenge. Here, using a synergistic combination of experiment and theory, the microporous crystalline vanadomolybdates (MoVO x ) as highly selective Kr sorbents are studied in detail. By varying the Mo/V ratios, we show for the first time that their one-dimensional (1D) pores can be fine-tuned for the size-selective adsorption of Kr over the larger Xe with selectivities reaching >100. Using extensive electronic structure calculations and grand canonical Monte Carlo simulations, the competition between Kr uptake with CO 2 and N 2 was also investigated. As most materials reported so far are selective toward the larger, more polarizable Xe than Kr, this work constitutes an important step toward robust Kr-selective sorbent materials. Furthermore this work highlights the potential use of porous crystalline transition metal oxides as energy-efficient and selective noble gas capture sorbents for industrial applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nickel Isonicotinate Framework with Optimal Pore Structure for Complete Discrimination of Hexane Isomers

Efficient separation of physicochemically similar alkanes is of vital importance. Adsorptive separation utilizing porous materials such as metal–organic frameworks with tunable pore structure and surface functionality represents an energy-efficient technology. In this study, we demonstrate successful separation of alkanes with varying degree of branching using a microporous nickel isonicotinate framework, Ni(4-PyC) 2 . Its 2-fold interpenetrated diamondoid structure with well-suited pore size enables selective adsorption of linear and monobranched hexane isomers, while excluding dibranched isomer. Breakthrough experiments validated its capability to completely discriminate all three hexane isomers. Ab initio calculations combined with in situ infrared spectroscopic analysis unveiled the nature of host–guest interactions and differences in the binding energies and diffusion barriers among the isomers. Furthermore, having well-balanced adsorption uptakes (146 and 79 mg g –1 of nHEX and 3MP), high nHEX/DMB uptake ratio (12.2) and fast kinetics, Ni(4-PyC) 2 stands out as a promising adsorbent for complete separation of hexane isomers under ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Donor End-Capped Alkyl Chain Length Dependent Non-Radiative Energy Loss in All-Small-Molecule Organic Solar Cells

A critical bottleneck for further efficiency breakthroughs in organic solar cells (OSCs) is to minimize the non-radiative energy loss (eΔV nr ) while maximizing the charge generation. With the development of highly emissive low-bandgap non-fullerene acceptors, the design of high-performance donors becomes critical to enable the blend with the electroluminescence quantum efficiency to approach or surpass the pristine acceptor. Herein, by shortening the end-capped alkyl chains of the small-molecular donors from hexyl (MPhS-C6) to ethyl (MPhS-C2), the material obtained aggregation that was insensitive to thermal annealing (TA) along with condensed packing simultaneously. The former leads to small phase separation and suppressed upshifts of the highest occupied molecular orbital energy level during TA, and the latter facilitates its efficient charge-transport at aggregation-less packing. Hence, the ΔV nr decreases from 0.242 to 0.182 V, from MPhS-C6 to MPhS-C2 based OSCs. An excellent PCE of 17.11% is obtained by 1,8-diiodoctane addition due to almost unchanged high J sc (26.6 mA cm –2 ) and V oc (0.888 V) with improved fill factor, which is the record efficiency with the smallest energy loss (0.497 eV) and ΔV nr (0.192 V) in all-small-molecule OSCs. Finally, these results emphasize the potential material design direction of obtaining concurrent TA-insensitive aggregation and condensed packing to maximize the device performances with a super low ΔV nr .

36 MATERIALS SCIENCE↗

A new perspective on lone pair dynamics in halide perovskites

Halide perovskites form the foundation of an emerging class of materials for broad application in renewable and sustainable applications, including photocatalysis and solar energy harvesting. These materials exhibit beneficial photophysical properties, including bandgaps suitable for solar energy harvesting and efficient charge screening that underlies efficient charge carrier separation and resistance to defects. For organic–inorganic hybrid perovskites, these benefits are thought to arise, in part, from dipolar molecular cations that can reorient in response to charged particles and defects. In this work, we provide a similar perspective for inorganic metal halide perovskites, which do not contain molecular species with permanent dipoles. We discuss how lone pair electrons lead to dipolar ions that exhibit dynamics in analogy with traditional molecular plastic crystals and hybrid perovskites. We argue that further understanding these electronic plastic crystal motions with first principles simulations and synchrotron scattering can help create a basic understanding of photophysical properties of metal halide perovskites and inform the design of advanced functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes

Artificial light harvesting, a process that involves converting sunlight into chemical potential energy, is considered to be a promising part of the overall solution to address urgent global energy challenges. Conjugated polyelectrolyte complexes (CPECs) are particularly attractive for this purpose due to their extended electronic states, tunable assembly thermodynamics, and sensitivity to their local environment. Importantly, ionically assembled complexes of conjugated polyelectrolytes can act as efficient donor-acceptor pairs for electronic energy transfer (EET). However, to be of use in material applications, we must understand how modifying the chemical structure of the CPE backbone alters the EET rate beyond spectral overlap considerations. In this report we investigate the dependence of the EET efficiency and rate on the electronic structure and excitonic wave function of the CPE backbone. To do so, we synthesized a series of alternating copolymers where the electronic states are systematically altered by introducing comonomers with electron withdrawing and electron-rich character while keeping the linear ionic charge density nearly fixed. We find evidence that the excitonic coupling may be significantly affected by the exciton delocalization radius, in accordance with analytical models based on the line-dipole approximation and quantum chemistry calculations. Our results imply that care should be taken when selecting CPE components for optimal CPEC EET. These results have implications for using CPECs as key components in water-based light-harvesting materials, either as standalone assemblies or as adsorbates on nanoparticles and thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancing the Multifunctional Photocatalytic Activity of Sustainable Magnetic Nanoparticles

The development of efficient photocatalytic materials has intensified in response to increasing emphasis on sustainable energy conversion and environmental restoration. However, the excessive use and indiscriminate release of heavy metals from photocatalytic nanoparticles pose potential environmental risks. This study provides insights into optimizing visible-light-active photocatalysts to enhance their photocatalytic properties and stability. Specifically, cobalt doping and controlled pH modulation are employed on the modified Fe 3 O 4 , forming two distinct samples: Co@Fe 3 O 4 -B (base-treated) and Co@Fe 3 O 4 -A (acid-treated) nanoparticles. Microscopic characterization reveals that Co@Fe 3 O 4 -A undergoes a phase transition to hematite, whereas Co@Fe 3 O 4 -B retains its mixed-phase configuration. Spectroscopic analyses confirm that the cobalt dopants decorate the outskirts of each nanoparticle, forming a core–shell structure. However, Co@Fe 3 O 4 -B exhibit Co 2+ states with a high oxygen vacancy content, whereas Co@Fe 3 O 4 -A contain mixed Co 2+/3+ states. The high density of defect states in the Co@Fe 3 O 4 -B results in superior photocatalytic efficiency, achieving near-complete oxidation of furfuraldehyde (97% conversion) and 5-hydroxymethylfurfural (94% conversion), as well as effective degradation of toluene (78% conversion). This study demonstrates that the combined approach of doping and pH treatment is promising for the surface-defect engineering of photocatalysts, enhancing their multifunctional performance and reusability for sustainable energy conversion.

Fe3 O4 nanoparticles↗

Upcycling of Mixed Aluminum Alloy Shredder Scrap using Shear Processing

Conservation of critical materials is an increasing area of focus in the Unites States. In 2023, aluminum was added to the US Department of Energy Final Critical Materials List which has spurred public and private research into sustainable management of these resources. Additionally, efficiency in manufacturing and conservation of natural resources are growing concerns with targets to lower global carbon emissions, as primary aluminum alloy production is energy intensive, requiring 14 MWh of electricity plus 0.4 tonnes of CO2 per tonne of Al. Due to these factors, is essential that more sustainable manufacturing methods for aluminum alloys are developed going forward. To this end, much research is ongoing on the topic of more efficient utilization and recovery. However, most of this research still requires primary aluminum in the production process. Here, it will be attempted to bypass the use of primary aluminum and produce useful material recycled from 100% post-consumer scrap. Even considering recent developments in recycling of Al scrap, there is still a large amount of post-consumer scrap that is underutilized due to high impurity content, and that amount will increase significantly as more and more aluminum alloys are utilized in vehicles. This “scrap wave” is expected to cover 80% of the demand for automotive aluminum alloys by 2050 . A challenge to be addressed before the coming scrap wave can be fully utilized is that the tolerance of manufacturing techniques to impurities or off-spec alloy compositions must be increased. Particularly, in 5000-and 6000-series alloys (the most common wrought alloys in durable products), excess iron, copper, and silicon create brittle intermetallics during casting that remain in the extruded microstructure which limit the formability, ductility, and corrosion resistance of the alloy. Concerningly, many of the highest-volume post-consumer aluminum scrap streams such as automotive shredder scrap contain a mix of alloys including both wrought and cast alloys. Their compositions can vary widely depending on geography and the time of year. Because they are mixed, they often contain high content of multiple alloying elements such as Si and Cu in higher concentrations than are found in typical wrought alloys. They may also be contaminated with non-Al alloys from fasteners that get mixed in and often have high content of unwanted elements such as Fe. As a method for utilizing these underused scrap streams that are high in tramp elements, an emerging extrusion technology is being developed at the Pacific Northwest National Laboratory (PNNL) that aims to upcycle 100% post-consumer aluminum scrap directly into extruded components without the addition of primary aluminum . This new technology, called Shear Assisted Processing and Extrusion (ShAPE), is enabling a shift away from today’s recycling paradigm by reaching deeper into lower-value scrap streams, using shredder scrap as the extrusion billet material. Sometimes referred to as Twitch or Tweak, these scrap streams result from shredding and sorting of automobiles, building materials, appliances, and consumer goods. ShAPE combines the linear axis of conventional extrusion with a rotating extrusion die. This rotating die applies large strain to the material during extrusion, which breaks up large impurity-containing intermetallic particles, reducing their deleterious effects. This has been demonstrated for 6063 machining scrap spiked with excess Fe, and Twitch scrap high in Fe, Si and Cu where strength and ductility were retained for both feedstock compositions. Additionally, the extreme plastic deformation during ShAPE enables extrusion of billets with high Si that are too brittle for processing by conventional extrusion. By using 100% post-consumer shedder scrap as feedstock, ShAPE has the potential to slash embodied energy and carbon in extruded components by >80% compared to conventional extrusion of primary aluminum alloys.

Milligan, Brian K.↗

Na/beta-alumina/NaAlCl4, Cl2/C circulating cell

A study was made of a high specific energy battery based on a sodium negative electrode and a chlorine positive electrode with molten AlCl3-NaCl electrolyte and a solid beta alumina separator. The basic performance of a Na beta-alumina NaAlCl4, Cl2/C circulating cell at 200 C was demonstrated. This cell can be started at 150 C. The use of melting sodium chloroaluminate electrolyte overcomes some of the material problems associated with the high working temperatures of present molten salt systems, such as Na/S and LiAl/FeS, and retains the advantages of high energy density and relatively efficient electrode processes. Preliminary investigations were conducted on a sodium-chlorine static cell, material compability, electrode design, wetting, and theoretical calculations to assure a better chance of success before assembling a Na/Cl2 circulating cell. Mathematical models provide a theoretical explanation for the performance of the NaCl2 battery. The results of mathematical models match the experimental results very well. According to the result of the mathematical modeling, an output at 180 mA/sq cm and 3.2 V can be obtained with optimized cell design.

Cherng, Jing-Yih↗

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS 2 ) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B

Numerous inorganic materials have been identified as potential candidates for high-performance photocatalysts. However, their solar-to-energy conversion efficiencies still fail to meet commercial requirements. Here, the main hurdle is the rapid recombination of photoexcited electrons and holes in single-phase materials. A viable predicted approach to suppress charge recombination is coupling two materials to form a two-dimensional (2D) heterostructure that physically separates photoinduced electrons and holes in different layers. In this work, the heterostructure-based paradigm was tested and a scalable solution synthesis of epitaxial ZnO-MoS 2 heterostructure was developed. A 2D ZnO-MoS 2 heterostructure was synthesized under hydrothermal conditions by stabilizing intermediate Zn-hydroxide states on a functionalized MoS 2 surface. Detailed characterization showed the formation of multilayer heterostructure with MoS 2 flakes intercalated between large size ZnO plates. The performance of this heterostructure was evaluated using photocatalytic degradation of rhodamine B. A degradation efficiency of 70% was measured within 90 minutes of visible-light irradiation, almost doubling the efficiency of the corresponding single-phase materials or their physical mixtures.

2D heterostructure↗